[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol

C29H26FN3O3S2 — CID 169134032

IUPAC[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol
SMILESCOCCOc1cc(F)ccc1-c1c(-c2nc(CO)cs2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C29H26FN3O3S2/c1-35-9-10-36-24-13-20(30)4-5-22(24)25-27(29-32-21(15-34)16-38-29)33-26(23-7-11-37-28(23)25)18-2-3-19-14-31-8-6-17(19)12-18/h2-5,7,11-13,16,31,34H,6,8-10,14-15H2,1H3
InChIKeyXNZBOSZJKLCMNH-UHFFFAOYSA-N
MW547.68 g/mol
LogP6.06
Rot. Bonds8

About [2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol

[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol (PubChem CID 169134032) has the molecular formula C29H26FN3O3S2 and a molecular weight of 547.68 g/mol. Its IUPAC name is [2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol
PubChem CID169134032
Molecular FormulaC29H26FN3O3S2
Molecular Weight547.68 g/mol
Exact Mass547.14
IUPAC Name[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol
SMILESCOCCOc1cc(F)ccc1-c1c(-c2nc(CO)cs2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C29H26FN3O3S2/c1-35-9-10-36-24-13-20(30)4-5-22(24)25-27(29-32-21(15-34)16-38-29)33-26(23-7-11-37-28(23)25)18-2-3-19-14-31-8-6-17(19)12-18/h2-5,7,11-13,16,31,34H,6,8-10,14-15H2,1H3
InChIKeyXNZBOSZJKLCMNH-UHFFFAOYSA-N
XLogP6.06
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol (CID 169134032) is [2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol is COCCOc1cc(F)ccc1-c1c(-c2nc(CO)cs2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.
What is the InChIKey of [2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol?
The InChIKey is XNZBOSZJKLCMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3S2/c1-35-9-10-36-24-13-20(30)4-5-22(24)25-27(29-32-21(15-34)16-38-29)33-26(23-7-11-37-28(23)25)18-2-3-19-14-31-8-6-17(19)12-18/h2-5,7,11-13,16,31,34H,6,8-10,14-15H2,1H3.
What are the key properties of [2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol?
[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol has a molecular weight of 547.68 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 169134032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).